Sulforaphane 1
AlkaPlorer ID: AK000731
Synonym: 'Sulforaphane', '4-Methylsulfinylbutyl isothiocyanate'
IUPAC Name: 1-isothiocyanato-4-[(S)-methylsulfinyl]butane
Structure
SMILES: C[S@](=O)CCCCN=C=S
InChI: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1
InChIKey: SUVMJBTUFCVSAD-JTQLQIEISA-N
Reference
Isolation of sulforaphane from hoary cress (Lepidium draba L.)
PubChem CID: 10419733
CAS: 155320-20-0
LOTUS: LTS0048667
SuperNatural Ⅲ: SN0275749
NPASS: NPC105023
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Brassica oleracea | Brassica | Brassicaceae | Brassicales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 177.294
TPSA？: 29.43
MolLogP？: 1.2479
Number of H-Donors: 0
Number of H-Acceptors: 3
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | NAD(P)H dehydrogenase [quinone] 1 | CD | 0.2 | uM | 10.1021/jm400224q |
| Mus musculus | Quinone oxidoreductase | CD | 0.34 | uM | 10.1021/np050383k |
| Trypanosoma cruzi | Trypanosoma cruzi | IC50 | 101500.0 | nM | 10.1021/jm0201518 |
| None | ADMET | IC50 | 9770.0 | nM | 10.1021/np050383k |
| None | NON-PROTEIN TARGET | IC50 | 12100.0 | nM | 10.1021/np400567c |
| None | Unchecked | CD | 0.5 | uM | 10.1021/np400567c |
| None | Unchecked | Ratio | 23.9 | None | 10.1021/np400567c |
| None | Unchecked | Ratio | 28.7 | None | 10.1021/np050383k |